General Information of the Compound
| Compound ID |
CP0500780
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| Compound Name |
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,4-dioxane-2-carboxamide;hydrochloride
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| Structure |
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| Formula |
C17H23Cl2FN2O4
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| Molecular Weight |
409.285
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| Canonical SMILES |
Cl.Fc1cc(ccc1Cl)[C@@H]1OCCNC[C@H]1CNC(=O)C1COCCO1
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| InChI |
InChI=1S/C17H22ClFN2O4.ClH/c18-13-2-1-11(7-14(13)19)16-12(8-20-3-4-25-16)9-21-17(22)15-10-23-5-6-24-15;/h1-2,7,12,15-16,20H,3-6,8-10H2,(H,21,22);1H/t12-,15?,16-;/m0./s1
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| InChIKey |
CSEHMUDPTFTCOV-CNANLMALSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Protein ID: PT00871, Sodium-dependent serotonin transporter